Non-Iterative Constraint Dynamics Using Velocity-Explicit Verlet Methods

Abstract We describe non-iterative constraint dynamics algorithms for molecular simulation based on the velocity and Beeman 1, 3 forms of the Verlet algorithm. The methods are easily adapted for constant temperature molecular dynamics, and because they are non-iterative, should prove useful for large-scale simulations on parallel computers. Test simulations of liquid butane, water, and nitrogen are used to verify the accuracy, stability, and practical utility of the methods. Key Words: Molecular dynamics simulationconstraint dynamics